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2-FLUORO-6-METHOXYPHENYLBORONIC ACID
2-FLUORO-6-METHOXYPHENYLBORONIC ACID
ID: BP-12114
CAS:78495-63-3
Supplier:BroadPharm

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SMILES:c1(B(O)O)c(F)cccc1OC	
FORMULA: C7H8BFO3
MASS: 169.9460
EXACT MASS: 170.0550527
INTERATOMIC DISTANCES

              C   1      B   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    1.4375     0.0000 
   C   3    1.4577     2.5195     0.0000 
   C   4    1.4577     2.5195     2.5000     0.0000 
   O   5    2.4762     1.4327     2.8875     3.8194     0.0000 
   O   6    2.4762     1.4327     3.8194     2.8875     2.5000     0.0000 
   F   7    2.4932     2.9213     1.4074     3.7999     2.5480     4.3533 
   O   8    2.4958     2.8802     3.8201     1.4541     4.3128     2.4741 
   C   9    2.8958     4.3333     2.4833     2.4833     5.1862     5.1862 
   C  10    2.4833     3.7951     1.3958     2.8633     4.2833     4.9595 
   C  11    2.4833     3.7951     2.8633     1.3958     4.9595     4.2833 
   C  12    3.8002     4.2994     4.9879     2.4883     5.7320     3.7641 

              F   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
   O   8    4.9883     0.0000 
   C   9    3.7543     3.8229     0.0000 
   C  10    2.4038     4.3169     1.4577     0.0000 
   C  11    4.2705     2.4812     1.4577     2.5000     0.0000 
   C  12    6.2580     1.4193     4.3411     5.1963     2.8835     0.0000 




ATOMIC CHARGES
   C   1    0.0000000000
   B   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   F   7    0.0000000000
   O   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000


BOND ANGLES
   2    1    3   B2  Car  Car    120.964
   2    1    4   B2  Car  Car    120.964
   3    1    4  Car  Car  Car    118.072
   1    2    5  Car   B2   O3    119.249
   1    2    6  Car   B2   O3    119.249
   5    2    6   O3   B2   O3    121.502
   1    3    7  Car  Car    F    120.954
   1    3   10  Car  Car  Car    120.964
   7    3   10    F  Car  Car    118.082
   1    4    8  Car  Car   O3    117.987
   1    4   11  Car  Car  Car    120.964
   8    4   11   O3  Car  Car    121.049
   4    8   12  Car   O3   C3    119.979
  10    9   11  Car  Car  Car    118.072
   3   10    9  Car  Car  Car    120.964
   4   11    9  Car  Car  Car    120.964


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    4    179.974
   6    2    1    3    179.974
   6    2    1    4      0.026
   7    3    1    2      0.026
   7    3    1    4    179.974
  10    3    1    2    179.974
  10    3    1    4      0.026
   8    4    1    2      0.026
   8    4    1    3    179.974
  11    4    1    2    179.974
  11    4    1    3      0.026
  12    8    4    1    179.974
  12    8    4   11      0.026
  10    9   11    4      0.026
   9   10    3    1      0.026
   9   10    3    7    179.974
   9   11    4    1      0.026
   9   11    4    8    179.974
  11    9   10    3      0.026